LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999941587 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 31.631506625220815 -63.2670632498575 63.2670632498575 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -63.2671 0) to (31.6315 63.2671 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 63.2670632498575 INF INF units box lattice fcc 4.04999941587 orient x 6 -5 0 orient y 5 6 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70404 5.70404 4.05 create_atoms 1 region upper Created 490 atoms group upper type 1 490 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.514612354157994 0 0.3333333333333333 region lower block INF INF -63.2670632498575 0.0 INF INF units box lattice fcc 4.04999941587 orient x 6 5 0 orient y -5 6 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70404 5.70404 4.05 create_atoms 2 region lower Created 490 atoms group lower type 2 490 atoms in group lower displace_atoms lower move -3.514612354157994 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499970794 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 30 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 18 atoms, new total = 962 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 4.962 | 4.962 | 4.962 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.8604 0 -3216.8604 -3564.9481 253 0 -3223.8627 0 -3223.8627 -7173.7302 Loop time of 1.36722 on 1 procs for 253 steps with 962 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3216.86035443 -3223.86265208 -3223.86265208 Force two-norm initial, final = 5.43739 1.21016e-05 Force max component initial, final = 1.4786 1.01119e-06 Final line search alpha, max atom move = 1 1.01119e-06 Iterations, force evaluations = 253 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 98.19 Neigh | 0.0052159 | 0.0052159 | 0.0052159 | 0.0 | 0.38 Comm | 0.010853 | 0.010853 | 0.010853 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008744 | | | 0.64 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142298 ave 142298 max 142298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142298 Ave neighs/atom = 147.919 Neighbor list builds = 2 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -3223.8627 0 -3223.8627 -7173.7302 16209.981 1253 0 -3224.035 0 -3224.035 -2402.1292 16109.989 Loop time of 5.65023 on 1 procs for 1000 steps with 962 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3223.86265208 -3224.03504 -3224.03504018 Force two-norm initial, final = 77.4503 0.0256914 Force max component initial, final = 58.9829 0.015033 Final line search alpha, max atom move = 0.0280521 0.000421706 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4272 | 5.4272 | 5.4272 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1802 | | | 3.19 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319 ave 8319 max 8319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142300 ave 142300 max 142300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142300 Ave neighs/atom = 147.921 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3224.035 0 -3224.035 -2402.1292 Loop time of 0 on 1 procs for 0 steps with 962 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8342 ave 8342 max 8342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142554 ave 142554 max 142554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142554 Ave neighs/atom = 148.185 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 5.106 | 5.106 | 5.106 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3224.035 31.512701 126.53413 4.0401913 -2402.1292 1.2206147 -7206.1168 -1.4914439 -3224.035 2.5992089 267.30528 Loop time of 0 on 1 procs for 0 steps with 962 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8342 ave 8342 max 8342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142554 ave 142554 max 142554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166728 ave 166728 max 166728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166728 Ave neighs/atom = 173.314 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_079.6111/energy.out -3224.03504018327 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_079.6111/numatoms.out 962 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_079.6111/mindistance.out 2.59920887765615 write_dump all cfg output/dump_079.6111/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_079.6111/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07